N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C26H23ClFN3O4S — CID 4198504

IUPACN-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(CN2C(=O)CC(C(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H23ClFN3O4S/c1-34-21-12-7-16(13-22(21)35-2)15-31-24(32)14-23(25(33)30-20-6-4-3-5-19(20)27)36-26(31)29-18-10-8-17(28)9-11-18/h3-13,23H,14-15H2,1-2H3,(H,30,33)/b29-26-
InChIKeyFMUVPBZVZPDGKV-WCTVFOPTSA-N
MW528.01 g/mol
LogP5.66
Rot. Bonds7

About N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4198504) has the molecular formula C26H23ClFN3O4S and a molecular weight of 528.01 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID4198504
Molecular FormulaC26H23ClFN3O4S
Molecular Weight528.01 g/mol
Exact Mass527.11
IUPAC NameN-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(CN2C(=O)CC(C(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H23ClFN3O4S/c1-34-21-12-7-16(13-22(21)35-2)15-31-24(32)14-23(25(33)30-20-6-4-3-5-19(20)27)36-26(31)29-18-10-8-17(28)9-11-18/h3-13,23H,14-15H2,1-2H3,(H,30,33)/b29-26-
InChIKeyFMUVPBZVZPDGKV-WCTVFOPTSA-N
XLogP5.66
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.01
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 4228254
3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3603814
N-(3-bromophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4112543
3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3447000
(6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847623
(6S)-N-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 98060494
2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3269422
2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3616812
2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4111241
(6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201221
(6R)-3-benzyl-N-(2-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 42588424
N-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 5083274

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 4198504) is N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(CN2C(=O)CC(C(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is FMUVPBZVZPDGKV-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H23ClFN3O4S/c1-34-21-12-7-16(13-22(21)35-2)15-31-24(32)14-23(25(33)30-20-6-4-3-5-19(20)27)36-26(31)29-18-10-8-17(28)9-11-18/h3-13,23H,14-15H2,1-2H3,(H,30,33)/b29-26-.
What are the key properties of N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 528.01 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4198504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).